1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one

C19H21FO — CID 72741547

IUPAC1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21FO/c20-17-4-2-1-3-16(17)5-6-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2
InChIKeyYQHMMCFARGVFRG-UHFFFAOYSA-N
MW284.37 g/mol
LogP4.62
Rot. Bonds3

About 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one

1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 72741547) has the molecular formula C19H21FO and a molecular weight of 284.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID72741547
Molecular FormulaC19H21FO
Molecular Weight284.37 g/mol
Exact Mass284.16
IUPAC Name1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21FO/c20-17-4-2-1-3-16(17)5-6-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2
InChIKeyYQHMMCFARGVFRG-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis(2-fluorobenzylidene)cyclohexanone
CID 20416677
2,6-Bis(4-fluorobenzylidene)cyclohexanone
CID 1551384
2-Cyclohexen-1-one, 4,4-diphenyl-
CID 138280
(2E,6E)-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
CID 6258021
(2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 6112322
(2E,6E)-4-phenyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 164616732
(1E,6E)-4,4-dibenzyl-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 58769124
Adamantanyl phenyl ketone
CID 424877
(2E,6Z)-2,6-bis[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 1551382
(5R)-5-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one
CID 44143742
3-Phenyl-5-(2-phenylvinyl)-2-cyclohexen-1-one
CID 11841586
(R)-3-(biphenyl-4-yl)-5-(4-fluorophenyl)cyclohex-2-enone
CID 42628094

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one (CID 72741547) is 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is YQHMMCFARGVFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO/c20-17-4-2-1-3-16(17)5-6-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2.
What are the key properties of 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one?
1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 284.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 72741547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).